J. Daniel Gezelter

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Charles F. VardemanResearch Assistant Professor, Computer Science and Engineering, University of Notre DameVerified email at nd.edu
Christopher FennellAssociate Professor, Oklahoma State UniversityVerified email at okstate.edu
Eran RabaniGlenn T. Seaborg Chair in Physical Chemistry, University of California, BerkeleyVerified email at berkeley.edu
B. J. Berne or Bruce J Berne or Bruce...Higgins Professor of ChemistryVerified email at columbia.edu
Shenyu KuangUniversity of Notre DameVerified email at nd.edu
Kathie NewmanProfessor, Physics, University of Notre DameVerified email at nd.edu
James M MarrNational Institute of Standards and TechnologyVerified email at nd.edu
William H. MILLERprofessor of chemistry, University of California, BerkeleyVerified email at berkeley.edu
chunlei liSenior Manager, MetaVerified email at meta.com
Meisel D*Notre Dame OR Argonne OR Carnegie OR HebrewVerified email at nd.edu
Teng LinSenior Vice President of Business Development, XtalPiVerified email at xtalpi.com
Simon W. NorthProfessor, Texas A&M UniversityVerified email at tamu.edu
Ray FreemanEmeritus Professor of Magnetic Resonance, Jesus College, Cambridge UniversityVerified email at hermes.cam.ac.uk
R D SchallerArgonne National Laboratory; Northwestern UniversityVerified email at anl.gov
George C. SchatzNorthwestern UniversityVerified email at northwestern.edu
Daniel HannahVectra AIVerified email at vectra.ai
Andrew P. LathamPostdoctoral Scholar, University of California, San FranciscoVerified email at ucsf.edu
Sydney ShavalierGraduate student, University of Notre DameVerified email at nd.edu
Patrick W. McIntyreIndiana UniversityVerified email at iu.edu

J. Daniel Gezelter

University of Notre Dame

Verified email at nd.edu - Homepage

Theoretical Chemistry Molecular Dynamics


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Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics CJ Fennell, JD Gezelter The Journal of chemical physics 124 (23), 2006	704	2006
Size-dependent spontaneous alloying of Au− Ag nanoparticles T Shibata, BA Bunker, Z Zhang, D Meisel, CF Vardeman, JD Gezelter Journal of the American Chemical Society 124 (40), 11989-11996, 2002	481	2002
Evidence for stepwise dissociation dynamics in acetone at 248 and 193 nm SW North, DA Blank, JD Gezelter, CA Longfellow, YT Lee The Journal of chemical physics 102 (11), 4447-4460, 1995	254	1995
Calculating the hopping rate for self-diffusion on rough potential energy surfaces: Cage correlations E Rabani, JD Gezelter, BJ Berne The Journal of chemical physics 107 (17), 6867-6876, 1997	159	1997
Can imaginary instantaneous normal mode frequencies predict barriers to self-diffusion? JD Gezelter, E Rabani, BJ Berne The Journal of chemical physics 107 (12), 4618-4627, 1997	126	1997
Direct observation of stretched-exponential relaxation in low-temperature Lennard-Jones systems using the cage correlation function E Rabani, JD Gezelter, BJ Berne Physical review letters 82 (18), 3649, 1999	102	1999
Simulating interfacial thermal conductance at metal-solvent interfaces: The role of chemical capping agents S Kuang, JD Gezelter The Journal of Physical Chemistry C 115 (45), 22475-22483, 2011	62	2011
Some problems of correcting the zero-point energy problem in classical trajectories TD Sewell, DL Thompson, JD Gezelter, WH Miller Chemical physics letters 193 (6), 512-517, 1992	59	1992
Langevin dynamics for rigid bodies of arbitrary shape X Sun, T Lin, JD Gezelter The Journal of chemical physics 128 (23), 2008	57	2008
A gentler approach to RNEMD: Nonisotropic velocity scaling for computing thermal conductivity and shear viscosity S Kuang, JD Gezelter The Journal of chemical physics 133 (16), 2010	52	2010
OOPSE: An object‐oriented parallel simulation engine for molecular dynamics MA Meineke, CF Vardeman, T Lin, CJ Fennell, JD Gezelter Journal of computational chemistry 26 (3), 252-271, 2005	52	2005
Resonant features in the energy dependence of the rate of ketene isomerization JD Gezelter, WH Miller The Journal of chemical physics 103 (18), 7868-7876, 1995	47	1995
Simulations of heat conduction at thiolate-capped gold surfaces: the role of chain length and solvent penetration KM Stocker, JD Gezelter The Journal of Physical Chemistry C 117 (15), 7605-7612, 2013	45	2013
Use of neural networks to design shaped radiofrequency pulses JD Gezelter, R Freeman Journal of Magnetic Resonance (1969) 90 (2), 397-404, 1990	42	1990
Velocity shearing and scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients S Kuang, JD Gezelter Molecular Physics 110 (9-10), 691-701, 2012	41	2012
Computational Free Energy Studies of a New Ice Polymorph Which Exhibits Greater Stability than Ice I_h CJ Fennell, JD Gezelter Journal of Chemical Theory and Computation 1 (4), 662-667, 2005	41	2005
On the structural and transport properties of the soft sticky dipole and related single-point water models CJ Fennell, JD Gezelter The Journal of chemical physics 120 (19), 9175-9184, 2004	40	2004
Open source and open data should be standard practices JD Gezelter The Journal of Physical Chemistry Letters 6 (7), 1168-1169, 2015	36	2015
OpenMD, an open source engine for molecular dynamics JD Gezelter, S Kuang, J Marr, K Stocker, C Li, C Vardeman, T Lin, ... University of Notre Dame, Notre Dame, IN, 2010	35	2010
Calculating the hopping rate for diffusion in molecular liquids: JD Gezelter, E Rabani, BJ Berne The Journal of chemical physics 110 (7), 3444-3452, 1999	35	1999

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